1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C13H26F3N3 — CID 109471361

IUPAC1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCCCC(C)(C)C)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N3/c1-12(2,3)7-5-6-9-18-11(17-4)19-10-8-13(14,15)16/h5-10H2,1-4H3,(H2,17,18,19)
InChIKeyJLTPDPLXNKSWCE-UHFFFAOYSA-N
MW281.37 g/mol
LogP3.32
Rot. Bonds6

About 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471361) has the molecular formula C13H26F3N3 and a molecular weight of 281.37 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471361
Molecular FormulaC13H26F3N3
Molecular Weight281.37 g/mol
Exact Mass281.21
IUPAC Name1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCCCC(C)(C)C)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N3/c1-12(2,3)7-5-6-9-18-11(17-4)19-10-8-13(14,15)16/h5-10H2,1-4H3,(H2,17,18,19)
InChIKeyJLTPDPLXNKSWCE-UHFFFAOYSA-N
XLogP3.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471361) is 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCCCC(C)(C)C)NCCC(F)(F)F.
What is the InChIKey of 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is JLTPDPLXNKSWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3/c1-12(2,3)7-5-6-9-18-11(17-4)19-10-8-13(14,15)16/h5-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 281.37 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109471361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).